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LiMg4In7

Alexandria ALEX

Alex-ID: agm003667598 · Space group: C2/m (#12)

Basic Information

Formula
LiMg4In7
Alex-ID
agm003667598
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.83
ų
Cell a
5.2273
Å
Cell b
8.6603
Å
Cell c
7.6432
Å
α angle
82.43
°
β angle
70.00
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg4In7
Li
1.00 · 8.3%
Mg
4.00 · 33.3%
In
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-27.3300
eV
Raw total energy
-27.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
5.5664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

MgIn6 Mg4In3 LiIn

Computed at

2022-04-20 10:55:26.302355

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003667598).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003667598
data_agm003667598
_cell_length_a     5.22728
_cell_length_b     8.66034
_cell_length_c     7.64322
_cell_angle_alpha  82.42569
_cell_angle_beta   70.00397
_cell_angle_gamma  72.43462
_cell_volume       309.83131
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.58275 0.19668 0.63782 1.00000
  Mg2 Mg 0.41725 0.80332 0.36218 1.00000
  Mg3 Mg 0.69934 0.64352 0.95779 1.00000
  Mg4 Mg 0.30066 0.35648 0.04221 1.00000
  In1 In 0.78609 0.83662 0.59120 1.00000
  In2 In 0.21391 0.16338 0.40880 1.00000
  In3 In 0.06065 0.68607 0.19262 1.00000
  In4 In 0.93935 0.31393 0.80738 1.00000
  In5 In 0.35354 0.58865 0.70427 1.00000
  In6 In 0.50000 0.00000 0.00000 1.00000
  In7 In 0.64646 0.41135 0.29573 1.00000
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